methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate

C11H14O5 — CID 71523869

IUPACmethyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
SMILESC=C1[C@H](O)C[C@@H]2CCOC(=O)[C@]12C(=O)OC
InChIInChI=1S/C11H14O5/c1-6-8(12)5-7-3-4-16-10(14)11(6,7)9(13)15-2/h7-8,12H,1,3-5H2,2H3/t7-,8+,11+/m0/s1
InChIKeyJJSHWFNGHSXUFE-VAOFZXAKSA-N
MW226.23 g/mol
LogP0.03
Rot. Bonds1

About methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate

methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate (PubChem CID 71523869) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
PubChem CID71523869
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
SMILESC=C1[C@H](O)C[C@@H]2CCOC(=O)[C@]12C(=O)OC
InChIInChI=1S/C11H14O5/c1-6-8(12)5-7-3-4-16-10(14)11(6,7)9(13)15-2/h7-8,12H,1,3-5H2,2H3/t7-,8+,11+/m0/s1
InChIKeyJJSHWFNGHSXUFE-VAOFZXAKSA-N
XLogP0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The IUPAC name of methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate (CID 71523869) is methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate.
What is the SMILES notation for methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The canonical SMILES for methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate is C=C1[C@H](O)C[C@@H]2CCOC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The InChIKey is JJSHWFNGHSXUFE-VAOFZXAKSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-8(12)5-7-3-4-16-10(14)11(6,7)9(13)15-2/h7-8,12H,1,3-5H2,2H3/t7-,8+,11+/m0/s1.
What are the key properties of methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate is sourced from PubChem (CID 71523869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).